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{
"id": "mp-27743",
"created_at": "2022-09-04T14:43:03.484230Z",
"structure_string": "Bi1 F5\n1.0\n-3.458062 3.458062 2.177478\n3.458062 -3.458062 2.177478\n3.458062 3.458062 -2.177478\nBi F\n1 5\ndirect\n0.000000 0.000000 0.000000 Bi\n0.093598 0.275435 0.369033 F\n0.500000 0.500000 0.000000 F\n0.906402 0.724565 0.630967 F\n0.724565 0.093598 0.818164 F\n0.275435 0.906402 0.181836 F\n",
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{
"id": "mp-1220971",
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{
"id": "mp-1204649",
"created_at": "2022-09-04T14:43:05.171328Z",
"structure_string": "Ca16 P12 O58\n1.0\n6.871327 0.000000 0.000000\n-0.018585 9.633486 0.000000\n-0.711286 -3.487708 18.572928\nCa P O\n16 12 58\ndirect\n0.998519 0.720889 0.927932 Ca\n0.001481 0.279111 0.072068 Ca\n0.497520 0.735064 0.927369 Ca\n0.502480 0.264936 0.072631 Ca\n0.980315 0.668196 0.628084 Ca\n0.019685 0.331804 0.371916 Ca\n0.467888 0.460372 0.634648 Ca\n0.532112 0.539628 0.365352 Ca\n0.236547 0.341175 0.883688 Ca\n0.763453 0.658825 0.116312 Ca\n0.730667 0.458678 0.796599 Ca\n0.269333 0.541322 0.203401 Ca\n0.237513 0.923687 0.772880 Ca\n0.762487 0.076313 0.227120 Ca\n0.739194 0.089058 0.884576 Ca\n0.260806 0.910942 0.115424 Ca\n0.740892 0.404500 0.957314 P\n0.259108 0.595500 0.042686 P\n0.227510 0.569718 0.790369 P\n0.772490 0.430282 0.209631 P\n0.731046 0.772279 0.762191 P\n0.268954 0.227721 0.237809 P\n0.241796 0.015382 0.942011 P\n0.758204 0.984618 0.057989 P\n0.728177 0.367288 0.504460 P\n0.271823 0.632712 0.495540 P\n0.749537 0.170417 0.700872 P\n0.250463 0.829583 0.299128 P\n0.928445 0.319601 0.935676 O\n0.071555 0.680399 0.064324 O\n0.563118 0.309684 0.925569 O\n0.436882 0.690316 0.074431 O\n0.407177 0.484801 0.810129 O\n0.592823 0.515199 0.189871 O\n0.050370 0.502175 0.820727 O\n0.949630 0.497825 0.179273 O\n0.924799 0.827486 0.738376 O\n0.075201 0.172514 0.261624 O\n0.570286 0.883138 0.759338 O\n0.429714 0.116862 0.240662 O\n0.424482 0.998322 0.895188 O\n0.575518 0.001678 0.104812 O\n0.059689 0.000711 0.889568 O\n0.940311 0.999289 0.110432 O\n0.895487 0.256138 0.503319 O\n0.104513 0.743862 0.496681 O\n0.525338 0.313801 0.519728 O\n0.474662 0.686199 0.480272 O\n0.738176 0.545423 0.929091 O\n0.261824 0.454577 0.070909 O\n0.264551 0.568584 0.959003 O\n0.735449 0.431416 0.040997 O\n0.247858 0.723778 0.834167 O\n0.752142 0.276222 0.165833 O\n0.207312 0.568691 0.709070 O\n0.792688 0.431309 0.290930 O\n0.746661 0.750435 0.842120 O\n0.253339 0.249565 0.157880 O\n0.687437 0.625726 0.713471 O\n0.312563 0.374274 0.286529 O\n0.244868 0.159151 0.994776 O\n0.755132 0.840849 0.005224 O\n0.241744 0.891209 0.984778 O\n0.758256 0.108791 0.015222 O\n0.782991 0.489600 0.567524 O\n0.217009 0.510400 0.432476 O\n0.267873 0.584315 0.568721 O\n0.732127 0.415685 0.431279 O\n0.770442 0.194953 0.783828 O\n0.229558 0.805047 0.216172 O\n0.596853 0.051129 0.669492 O\n0.403147 0.948871 0.330508 O\n0.938094 0.111775 0.664304 O\n0.061906 0.888225 0.335696 O\n0.685634 0.313203 0.682159 O\n0.314366 0.686797 0.317841 O\n0.744777 0.815147 0.564962 O\n0.255223 0.184853 0.435038 O\n0.190978 0.876567 0.629751 O\n0.809022 0.123433 0.370249 O\n0.302039 0.205264 0.663208 O\n0.697961 0.794736 0.336792 O\n0.240685 0.169240 0.769028 O\n0.759315 0.830760 0.230972 O\n0.327729 0.019567 0.580752 O\n0.672271 0.980433 0.419248 O\n",
"nsites": 86,
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"elements": [
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"P",
"O"
],
"chemical_system": "Ca-O-P",
"density": 2.621485286638477,
"density_atomic": 0.06995100988968064,
"volume": 1229.4318571759025,
"volume_molar": 8.609083370629651,
"formula_full": "Ca16 P12 O58",
"formula_reduced": "Ca8P6O29",
"formula_anonymous": "A6B8C29",
"energy": -601.71596558,
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"updated_at": "2021-11-28T01:36:05.721000Z",
"spacegroup": 2
},
{
"id": "mp-780471",
"created_at": "2022-09-04T14:43:05.178513Z",
"structure_string": "Li2 V4 P8 H4 O32\n1.0\n7.344550 0.000000 0.000000\n-1.185725 9.159113 0.000000\n-1.226579 -4.320721 8.127023\nLi V P H O\n2 4 8 4 32\ndirect\n0.649132 0.731368 0.363028 Li\n0.350965 0.263077 0.633475 Li\n0.996193 0.499082 0.999646 V\n0.502351 0.499857 0.500670 V\n0.503650 0.000214 0.999645 V\n0.997884 0.000521 0.499847 V\n0.770929 0.885969 0.740793 P\n0.231528 0.611522 0.764233 P\n0.258700 0.734293 0.385820 P\n0.265481 0.238174 0.893583 P\n0.733884 0.261793 0.614066 P\n0.729496 0.758011 0.106857 P\n0.774657 0.388327 0.241203 P\n0.235490 0.112989 0.261272 P\n0.486760 0.979498 0.487193 H\n0.492140 0.484270 0.991498 H\n0.011272 0.511951 0.519964 H\n0.008712 0.010120 0.016222 H\n0.349472 0.790888 0.851724 O\n0.173686 0.567329 0.897392 O\n0.947986 0.910123 0.856149 O\n0.859973 0.662347 0.995934 O\n0.135229 0.837221 0.497021 O\n0.053877 0.598904 0.649661 O\n0.807897 0.920142 0.596336 O\n0.650058 0.704925 0.652207 O\n0.443598 0.849786 0.402323 O\n0.445738 0.351976 0.902984 O\n0.366796 0.002643 0.165483 O\n0.356490 0.492384 0.670358 O\n0.315138 0.605258 0.432124 O\n0.321672 0.104896 0.937569 O\n0.161572 0.157752 0.711749 O\n0.147563 0.653424 0.205962 O\n0.851628 0.346558 0.794589 O\n0.838077 0.841722 0.288341 O\n0.678194 0.893533 0.062278 O\n0.687261 0.394635 0.568317 O\n0.642548 0.504515 0.329062 O\n0.633451 0.994898 0.834211 O\n0.555052 0.146399 0.595597 O\n0.553523 0.643724 0.095461 O\n0.351953 0.294243 0.348592 O\n0.191972 0.078144 0.403252 O\n0.948607 0.404542 0.355370 O\n0.865412 0.163337 0.505948 O\n0.139563 0.336580 0.005186 O\n0.052969 0.092838 0.149298 O\n0.826830 0.432711 0.104106 O\n0.652525 0.208062 0.147629 O\n",
"nsites": 50,
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"elements": [
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"V",
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"density": 2.981037706600333,
"density_atomic": 0.09145762232909799,
"volume": 546.7012888229448,
"volume_molar": 6.584624229930377,
"formula_full": "Li2 V4 P8 H4 O32",
"formula_reduced": "LiV2P4(HO8)2",
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"energy": -375.35445173,
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"updated_at": "2021-11-28T01:35:58.365000Z",
"spacegroup": 1
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{
"id": "mp-1176648",
"created_at": "2022-09-04T14:43:05.199771Z",
"structure_string": "Na10 Fe4 P4 C4 O28\n1.0\n8.427249 0.000000 0.000000\n1.969059 8.268969 0.000000\n0.125825 0.003648 9.000659\nNa Fe P C O\n10 4 4 4 28\ndirect\n0.499134 0.269652 0.924143 Na\n0.003804 0.758656 0.912660 Na\n0.615243 0.880119 0.738020 Na\n0.139239 0.380238 0.733904 Na\n0.877896 0.118243 0.732051 Na\n0.122104 0.881757 0.267949 Na\n0.384757 0.119881 0.261980 Na\n0.860761 0.619762 0.266096 Na\n0.996196 0.241344 0.087340 Na\n0.500866 0.730348 0.075857 Na\n0.724234 0.517893 0.645285 Fe\n0.239977 0.003970 0.656862 Fe\n0.760023 0.996030 0.343138 Fe\n0.275766 0.482107 0.354715 Fe\n0.520543 0.230095 0.584980 P\n0.018130 0.724805 0.576575 P\n0.479457 0.769905 0.415020 P\n0.981870 0.275195 0.423425 P\n0.258395 0.993623 0.948040 C\n0.769164 0.493525 0.926753 C\n0.741605 0.006377 0.051960 C\n0.230836 0.506475 0.073247 C\n0.734491 0.015407 0.908745 O\n0.209949 0.512516 0.933725 O\n0.140656 0.097677 0.883024 O\n0.654889 0.604552 0.864532 O\n0.366456 0.898565 0.865026 O\n0.858568 0.388323 0.834812 O\n0.589580 0.355517 0.674657 O\n0.075639 0.850028 0.674160 O\n0.392710 0.178767 0.688361 O\n0.891903 0.661030 0.675324 O\n0.056267 0.201777 0.570152 O\n0.557574 0.696982 0.562899 O\n0.662463 0.081462 0.550601 O\n0.163573 0.577456 0.538456 O\n0.337537 0.918538 0.449399 O\n0.836427 0.422544 0.461544 O\n0.943733 0.798223 0.429848 O\n0.442426 0.303018 0.437101 O\n0.607290 0.821233 0.311639 O\n0.924361 0.149972 0.325840 O\n0.108097 0.338970 0.324676 O\n0.410420 0.644483 0.325343 O\n0.633544 0.101435 0.134974 O\n0.141432 0.611677 0.165188 O\n0.345111 0.395448 0.135468 O\n0.859344 0.902323 0.116976 O\n0.265509 0.984593 0.091255 O\n0.790051 0.487484 0.066275 O\n",
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"formula_full": "Na10 Fe4 P4 C4 O28",
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{
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"structure_string": "Sm8 Sb20\n1.0\n4.218967 0.000000 0.000000\n0.000000 13.436387 0.000000\n0.000000 3.124743 14.738003\nSm Sb\n8 20\ndirect\n0.250000 0.668884 0.576747 Sm\n0.750000 0.331116 0.423253 Sm\n0.250000 0.393130 0.771937 Sm\n0.750000 0.606870 0.228063 Sm\n0.250000 0.952780 0.360478 Sm\n0.750000 0.047220 0.639522 Sm\n0.250000 0.663310 0.856171 Sm\n0.750000 0.336690 0.143829 Sm\n0.250000 0.426351 0.554972 Sb\n0.750000 0.573649 0.445028 Sb\n0.250000 0.718459 0.061067 Sb\n0.750000 0.281541 0.938933 Sb\n0.250000 0.420458 0.974955 Sb\n0.750000 0.579542 0.025045 Sb\n0.250000 0.860470 0.677474 Sb\n0.750000 0.139530 0.322526 Sb\n0.250000 0.150228 0.175455 Sb\n0.750000 0.849772 0.824545 Sb\n0.250000 0.713049 0.351507 Sb\n0.750000 0.286951 0.648493 Sb\n0.250000 0.142570 0.781341 Sb\n0.750000 0.857430 0.218659 Sb\n0.250000 0.424899 0.265246 Sb\n0.750000 0.575101 0.734754 Sb\n0.250000 0.142562 0.479366 Sb\n0.750000 0.857438 0.520634 Sb\n0.250000 0.971235 0.100827 Sb\n0.750000 0.028765 0.899173 Sb\n",
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"formula_full": "Sm8 Sb20",
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{
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"created_at": "2022-09-04T14:43:05.213913Z",
"structure_string": "Ho4 Zn12\n1.0\n4.367310 0.000000 0.000000\n0.000000 6.706602 0.000000\n0.000000 0.000000 10.053528\nHo Zn\n4 12\ndirect\n0.250000 0.280080 0.662449 Ho\n0.750000 0.719920 0.337551 Ho\n0.250000 0.780080 0.837551 Ho\n0.750000 0.219920 0.162449 Ho\n0.250000 0.536666 0.103838 Zn\n0.750000 0.463334 0.896162 Zn\n0.250000 0.036666 0.396162 Zn\n0.750000 0.963334 0.603838 Zn\n0.750000 0.282967 0.457066 Zn\n0.250000 0.717033 0.542934 Zn\n0.750000 0.782967 0.042934 Zn\n0.250000 0.217033 0.957066 Zn\n0.750000 0.581893 0.647693 Zn\n0.250000 0.418107 0.352307 Zn\n0.750000 0.081893 0.852307 Zn\n0.250000 0.918107 0.147693 Zn\n",
"nsites": 16,
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],
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{
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"structure_string": "Ba2 Ca2 Pr2 Bi2 O12\n1.0\n6.080967 -0.008427 0.021842\n-0.003051 6.192945 -0.011149\n0.039627 -0.007821 8.720733\nBa Ca Pr Bi O\n2 2 2 2 12\ndirect\n0.993381 0.040321 0.250668 Ba\n0.006619 0.959679 0.749332 Ba\n0.511030 0.540434 0.253755 Ca\n0.488970 0.459566 0.746245 Ca\n0.500000 0.000000 -0.000000 Pr\n-0.000000 0.500000 0.500000 Pr\n-0.000000 0.500000 -0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.191354 0.218369 0.954908 O\n0.320835 0.707805 0.564044 O\n0.808646 0.781631 0.045092 O\n0.679165 0.292195 0.435956 O\n0.285784 0.686806 0.930524 O\n0.215239 0.194170 0.535033 O\n0.714216 0.313194 0.069476 O\n0.784761 0.805830 0.464967 O\n0.424594 0.928514 0.263741 O\n0.123571 0.487209 0.235152 O\n0.575406 0.071486 0.736259 O\n0.876429 0.512791 0.764848 O\n",
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}